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stringlengths 49
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| first_mask_count
int64 0
16
| first_start_index
int64 0
156
| first_mask_gen_count
int64 1
16
| first_mask_tokens
stringlengths 0
16
| first_mask_gen_count_real
int64 0
18
| generated_smiles
stringlengths 12
189
| original_smiles
stringlengths 12
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| generated_tokens
stringlengths 0
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<|startoftext|><L><mask_1:3>O)N[C@@H](CCc1ccccc1)C(=O)O<mask_1:3> | 4 | 0 | 3 | CC(= | 3 | CC(O)N[C@@H](CCc1ccccc1)C(=O)O | CC(=O)N[C@@H](CCc1ccccc1)C(=O)O | CC( |
<|startoftext|><L>CC(=O)N[C@@H](CCc1ccccc<mask_1:3>)C(=O)O<mask_1:3> | 1 | 23 | 3 | 1 | 3 | CC(=O)N[C@@H](CCc1ccccc1Cl)C(=O)O | CC(=O)N[C@@H](CCc1ccccc1)C(=O)O | 1Cl |
<|startoftext|><L>CC(=O)N[C@@H](<mask_1:1>CCc1ccccc1)C(=O)O<mask_1:1> | 0 | 14 | 1 | 1 | CC(=O)N[C@@H](CCCc1ccccc1)C(=O)O | CC(=O)N[C@@H](CCc1ccccc1)C(=O)O | C |
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<|startoftext|><L>CC(=O)N[C@@H<mask_1:2>c1ccccc1)C(=O)O<mask_1:2> | 4 | 12 | 2 | ](CC | 2 | CC(=O)N[C@@H](c1ccccc1)C(=O)O | CC(=O)N[C@@H](CCc1ccccc1)C(=O)O | ]( |
<|startoftext|><L>CC(=O)N<mask_1:2>C@@H](CCc1ccccc1)C(=O)O<mask_1:2> | 1 | 7 | 2 | [ | 2 | CC(=O)NC[C@@H](CCc1ccccc1)C(=O)O | CC(=O)N[C@@H](CCc1ccccc1)C(=O)O | C[ |
<|startoftext|><L>C<mask_1:4>C(=O)N[C@@H](CCc1ccccc1)C(=O)O<mask_1:4> | 0 | 1 | 4 | 4 | C=CCNC(=O)N[C@@H](CCc1ccccc1)C(=O)O | CC(=O)N[C@@H](CCc1ccccc1)C(=O)O | =CCN |
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<|startoftext|><L><mask_1:3>C(=O)N[C@@H](CCc1ccccc1)C(=O)O<mask_1:3> | 1 | 0 | 3 | C | 3 | CSCC(=O)N[C@@H](CCc1ccccc1)C(=O)O | CC(=O)N[C@@H](CCc1ccccc1)C(=O)O | CSC |
<|startoftext|><L>C<mask_1:2>O)N[C@@H](CCc1ccccc1)C(=O)O<mask_1:2> | 3 | 1 | 2 | C(= | 2 | C(=O)N[C@@H](CCc1ccccc1)C(=O)O | CC(=O)N[C@@H](CCc1ccccc1)C(=O)O | (= |
<|startoftext|><L>CC(=O)N[C@@H](CCc1ccccc1)C<mask_1:2>)O<mask_1:2> | 3 | 26 | 2 | (=O | 2 | CC(=O)N[C@@H](CCc1ccccc1)C(C)O | CC(=O)N[C@@H](CCc1ccccc1)C(=O)O | (C |
<|startoftext|><L>CC(=O)<mask_1:4>C@@H](CCc1ccccc1)C(=O)O<mask_1:4> | 2 | 6 | 4 | N[ | 4 | CC(=O)NOC[C@@H](CCc1ccccc1)C(=O)O | CC(=O)N[C@@H](CCc1ccccc1)C(=O)O | NOC[ |
<|startoftext|><L>CCc1[nH]c2c(C(=O)NS(=O)(=O<mask_1:7>)c3ccc(C(C)(C)C)cc3)cccc2c1C<mask_1:7> | 0 | 26 | 7 | 7 | CCc1[nH]c2c(C(=O)NS(=O)(=O)CCC(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | )CCC(=O |
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<|startoftext|><L>CCc1[nH]c2c(C(=O)<mask_1:7>(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C<mask_1:7> | 6 | 17 | 7 | NS(=O) | 7 | CCc1[nH]c2c(C(=O)NS(=O)C(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | NS(=O)C |
<|startoftext|><L>CCc1[nH]c2c(C(=O)N<mask_1:8>=O)c3ccc(C(C)(C)C)cc3)cccc2c1C<mask_1:8> | 6 | 18 | 8 | S(=O)( | 8 | CCc1[nH]c2c(C(=O)NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | C(=S)NC( |
<|startoftext|><L>CCc1[nH]c2c(C(=O)NS(=O)(=<mask_1:8>cc(C(C)(C)C)cc3)cccc2c1C<mask_1:8> | 5 | 25 | 8 | O)c3c | 8 | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3c(O)cc(C(C)(C)C)cc3)cccc2c1C | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | O)c3c(O) |
<|startoftext|><L>CCc1[nH]c2c(C(=O)N<mask_1:7>)c3ccc(C(C)(C)C)cc3)cccc2c1C<mask_1:7> | 8 | 18 | 7 | S(=O)(=O | 7 | CCc1[nH]c2c(C(=O)N(CC(C)C)c3ccc(C(C)(C)C)cc3)cccc2c1C | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | (CC(C)C |
<|startoftext|><L>CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C<mask_1:6>(C)C)cc3)cccc2c1C<mask_1:6> | 3 | 34 | 6 | (C) | 6 | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(=O)NC(C)C)cc3)cccc2c1C | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | (=O)NC |
<|startoftext|><L>CCc1[nH]c2c(C(=O<mask_1:4>=O)c3ccc(C(C)(C)C)cc3)cccc2c1C<mask_1:4> | 8 | 16 | 4 | )NS(=O)( | 4 | CCc1[nH]c2c(C(=O)OC(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | )OC( |
<|startoftext|><L>C<mask_1:8>nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C<mask_1:8> | 4 | 1 | 8 | Cc1[ | 8 | CC(=O)c1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | C(=O)c1[ |
<|startoftext|><L>CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(<mask_1:8>)(C)C)cc3)cccc2c1C<mask_1:8> | 1 | 35 | 8 | C | 8 | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(=O)NCC(C)(C)C)cc3)cccc2c1C | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | =O)NCC(C |
<|startoftext|><L>CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(<mask_1:1>(C)C)cc3)cccc2c1C<mask_1:1> | 4 | 33 | 1 | C(C) | 1 | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)cccc2c1C | CCc1[nH]c2c(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2c1C | C |
<|startoftext|><L>O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-<mask_1:6>1<mask_1:6> | 7 | 41 | 6 | ])cn2)C | 6 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cc2)1 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | ])cc2) |
<|startoftext|><L>O=C(c1cscn1)N1CC[C@@H](Nc2cc<mask_1:5>N+](=O)[O-])cn2)C1<mask_1:5> | 3 | 28 | 5 | c([ | 6 | O=C(c1cscn1)N1CC[C@@H](Nc2cc(F)c([N+](=O)[O-])cn2)C1 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | (F)c([ |
<|startoftext|><L>O=C(c1cscn1)N1CC[C<mask_1:4>c2ccc([N+](=O)[O-])cn2)C1<mask_1:4> | 6 | 18 | 4 | @@H](N | 4 | O=C(c1cscn1)N1CC[C@H](c2ccc([N+](=O)[O-])cn2)C1 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | @H]( |
<|startoftext|><L>O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2<mask_1:2>C1<mask_1:2> | 1 | 46 | 2 | ) | 2 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)CC1 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | )C |
<|startoftext|><L>O=C(c1cscn1)N1CC[C@@H]<mask_1:5>([N+](=O)[O-])cn2)C1<mask_1:5> | 7 | 22 | 5 | (Nc2ccc | 5 | O=C(c1cscn1)N1CC[C@@H](n2cc([N+](=O)[O-])cn2)C1 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | (n2cc |
<|startoftext|><L>O=C(c1cscn1)N<mask_1:5>CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1<mask_1:5> | 1 | 13 | 5 | 1 | 5 | O=C(c1cscn1)N1CCCOCC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | 1CCCO |
<|startoftext|><L>O=C(c1cscn1)N1<mask_1:6>](Nc2ccc([N+](=O)[O-])cn2)C1<mask_1:6> | 7 | 14 | 6 | CC[C@@H | 6 | O=C(c1cscn1)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | CC[C@H |
<|startoftext|><L>O=C(c1cscn<mask_1:6>C[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1<mask_1:6> | 5 | 10 | 6 | 1)N1C | 6 | O=C(c1cscn1)N1CCC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | 1)N1CC |
<|startoftext|><L>O=<mask_1:6>scn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1<mask_1:6> | 5 | 2 | 6 | C(c1c | 6 | O=C(Cc1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | C(Cc1c |
<|startoftext|><L>O=C(c1cscn1)N1C<mask_1:3>[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1<mask_1:3> | 1 | 15 | 3 | C | 3 | O=C(c1cscn1)N1CCCC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | O=C(c1cscn1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 | CCC |
<|startoftext|><L>C[C@]<mask_1:3>c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O<mask_1:3> | 8 | 5 | 3 | 1(NC(=O) | 3 | C[C@]1(Oc2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | 1(O |
<|startoftext|><L>C<mask_1:2>[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O<mask_1:2> | 0 | 1 | 2 | 2 | COC[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | OC |
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<|startoftext|><L>C[C@]1(NC(=O<mask_1:5>2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O<mask_1:5> | 2 | 12 | 5 | )c | 5 | C[C@]1(NC(=O)CNCc2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | )CNCc |
<|startoftext|><L>C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCN<mask_1:5>C@@H]1O<mask_1:5> | 7 | 44 | 5 | CC2)OC[ | 5 | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)[C@@H]1O | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | CC2)[ |
<|startoftext|><L>C[C@]1<mask_1:7>=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O<mask_1:7> | 4 | 6 | 7 | (NC( | 7 | C[C@]1(S(=O)(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | (S(=O)( |
<|startoftext|><L>C[C@]1(NC(=O)c2<mask_1:8>SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O<mask_1:8> | 6 | 15 | 8 | cccnc2 | 8 | C[C@]1(NC(=O)c2ccccc2OCSC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | ccccc2OC |
<|startoftext|><L>C[C@]1(N<mask_1:6>(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O<mask_1:6> | 1 | 8 | 6 | C | 6 | C[C@]1(NC(=O)C(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | C(=O)C |
<|startoftext|><L>C[C@]1(NC(=O)c2cccnc2S<mask_1:5>C/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O<mask_1:5> | 0 | 22 | 5 | 5 | C[C@]1(NC(=O)c2cccnc2SC(=O)C/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | C(=O) |
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<|startoftext|><L>C[C@]1(NC(=O)c2cccnc<mask_1:8>2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O<mask_1:8> | 0 | 20 | 8 | 8 | C[C@]1(NC(=O)c2cccnc2-n2nnnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | 2-n2nnnc |
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<|startoftext|><L>C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)O<mask_1:1>C[C@@H]1O<mask_1:1> | 0 | 49 | 1 | 1 | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OCC[C@@H]1O | C[C@]1(NC(=O)c2cccnc2SC/C=C/c2ccccc2)CC2(CCNCC2)OC[C@@H]1O | C |
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<|startoftext|><L>CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C<mask_1:7>CO2)cc1<mask_1:7> | 8 | 48 | 7 | [C@H]2CC | 7 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCO2)cc1 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | [C@H]2C |
<|startoftext|><L>CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc<mask_1:9>[C@H]2CCCO2)cc1<mask_1:9> | 4 | 44 | 9 | cn2C | 9 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(=O)C[C@H]2CCCO2)cc1 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | cn2C(=O)C |
<|startoftext|><L>CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2<mask_1:5>H]2CCCO2)cc1<mask_1:5> | 4 | 47 | 5 | C[C@ | 5 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | C[C@@ |
<|startoftext|><L>CN(C)c1cc<mask_1:7>N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1<mask_1:7> | 9 | 9 | 7 | c(N2C(=S) | 7 | CN(C)c1ccc(C2=NNN[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | c(C2=NN |
<|startoftext|><L>CN(C)c1ccc(N2C(=<mask_1:7>)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1<mask_1:7> | 1 | 16 | 7 | S | 7 | CN(C)c1ccc(N2C(=O)NC(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | O)NC(=S |
<|startoftext|><L>CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn<mask_1:8>]2CCCO2)cc1<mask_1:8> | 6 | 46 | 8 | 2C[C@H | 7 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | 2C[C@@H |
<|startoftext|><L>CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)c<mask_1:5>1<mask_1:5> | 1 | 61 | 5 | c | 5 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)c(Cl)c1 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | (Cl)c |
<|startoftext|><L>CN(C)c1ccc(N2C(<mask_1:8>)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1<mask_1:8> | 2 | 15 | 8 | =S | 8 | CN(C)c1ccc(N2C(=O)NC(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | =O)NC(=S |
<|startoftext|><L>CN<mask_1:2>C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1<mask_1:2> | 1 | 2 | 2 | ( | 2 | CN(CC)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | (C |
<|startoftext|><L>CN(C)c1cc<mask_1:7>C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1<mask_1:7> | 4 | 9 | 7 | c(N2 | 7 | CN(C)c1ccc(CCCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 | c(CCCN2 |
<|startoftext|><L>Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2c<mask_1:5>)ccc1F<mask_1:5> | 4 | 31 | 5 | ccs2 | 5 | Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2ccccc2)ccc1F | Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | cccc2 |
<|startoftext|><L>Cc1cc(CNC(=O)C[C@H](NC<mask_1:2>c2cccs2)ccc1F<mask_1:2> | 6 | 22 | 2 | (N)=O) | 2 | Cc1cc(CNC(=O)C[C@H](NC)Cc2cccs2)ccc1F | Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | )C |
<|startoftext|><L>Cc1cc(CNC(<mask_1:5>@H](NC(N)=O)c2cccs2)ccc1F<mask_1:5> | 6 | 10 | 5 | =O)C[C | 5 | Cc1cc(CNC(=O)[C@H](NC(N)=O)c2cccs2)ccc1F | Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | =O)[C |
<|startoftext|><L>Cc1c<mask_1:5>CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F<mask_1:5> | 2 | 4 | 5 | c( | 5 | Cc1cc(OCCCNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | c(OCC |
<|startoftext|><L>Cc1cc(CNC(=O)C[C@H]<mask_1:5>=O)c2cccs2)ccc1F<mask_1:5> | 6 | 19 | 5 | (NC(N) | 5 | Cc1cc(CNC(=O)C[C@H](C(N)=O)c2cccs2)ccc1F | Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | (C(N) |
<|startoftext|><L>Cc1cc(C<mask_1:4>=O)C[C@H](NC(N)=O)c2cccs2)ccc1F<mask_1:4> | 3 | 7 | 4 | NC( | 4 | Cc1cc(CCNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | CNC( |
<|startoftext|><L>Cc1cc(CNC(=O)C[C@H]<mask_1:2>=O)c2cccs2)ccc1F<mask_1:2> | 6 | 19 | 2 | (NC(N) | 2 | Cc1cc(CNC(=O)C[C@H](C=O)c2cccs2)ccc1F | Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | (C |
<|startoftext|><L>Cc1cc(CN<mask_1:6>C[C@H](NC(N)=O)c2cccs2)ccc1F<mask_1:6> | 5 | 8 | 6 | C(=O) | 6 | Cc1cc(CNC(=O)CC[C@H](NC(N)=O)c2cccs2)ccc1F | Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | C(=O)C |
<|startoftext|><L>C<mask_1:5>(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F<mask_1:5> | 4 | 1 | 5 | c1cc | 5 | COc1cc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | Oc1cc |
<|startoftext|><L>Cc1cc(CNC<mask_1:4>(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F<mask_1:4> | 0 | 9 | 4 | 4 | Cc1cc(CNC[S@](=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | Cc1cc(CNC(=O)C[C@H](NC(N)=O)c2cccs2)ccc1F | [S@] |
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<|startoftext|><L>O=C(NC[C@H]1C<mask_1:7>Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12<mask_1:7> | 4 | 13 | 7 | CCN( | 7 | O=C(NC[C@H]1CC(=O)N(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | C(=O)N( |
<|startoftext|><L><mask_1:5>(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12<mask_1:5> | 3 | 0 | 5 | O=C | 5 | C[C@](NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | C[C@] |
<|startoftext|><L>O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)<mask_1:6>c1cccc2cc[nH]c12<mask_1:6> | 3 | 30 | 6 | C1) | 6 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)NCCc1cccc2cc[nH]c12 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | C1)NCC |
<|startoftext|><L>O=C(NC[C<mask_1:6>CCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12<mask_1:6> | 5 | 8 | 6 | @H]1C | 6 | O=C(NC[C@@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | @@H]1C |
<|startoftext|><L>O=C(NC[C@H]1CCCN(C<mask_1:5>c2ccc(CO)o2)C1)c1cccc2cc[nH]c12<mask_1:5> | 0 | 18 | 5 | 5 | O=C(NC[C@H]1CCCN(C(=O)Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | (=O)C |
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<|startoftext|><L>O=C(NC[C@H]1C<mask_1:2>c2ccc(CO)o2)C1)c1cccc2cc[nH]c12<mask_1:2> | 5 | 13 | 2 | CCN(C | 2 | O=C(NC[C@H]1CN(c2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | N( |
<|startoftext|><L>O=C(NC[C@H]1CCC<mask_1:7>c2ccc(CO)o2)C1)c1cccc2cc[nH]c12<mask_1:7> | 3 | 15 | 7 | N(C | 7 | O=C(NC[C@H]1CCCN(C(=O)c2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | N(C(=O) |
<|startoftext|><L>O=C(NC[C@H]1CCCN<mask_1:3>c(CO)o2)C1)c1cccc2cc[nH]c12<mask_1:3> | 6 | 16 | 3 | (Cc2cc | 3 | O=C(NC[C@H]1CCCN(c2c(CO)o2)C1)c1cccc2cc[nH]c12 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | (c2 |
<|startoftext|><L>O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1<mask_1:4>)c1cccc2cc[nH]c12<mask_1:4> | 0 | 32 | 4 | 4 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)N(C)c1cccc2cc[nH]c12 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | )N(C |
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<|startoftext|><L>O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)<mask_1:4>)c1cccc2cc[nH]c12<mask_1:4> | 2 | 30 | 4 | C1 | 4 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1=O)c1cccc2cc[nH]c12 | O=C(NC[C@H]1CCCN(Cc2ccc(CO)o2)C1)c1cccc2cc[nH]c12 | C1=O |
<|startoftext|><L>O=c1[nH]c(S<mask_1:3>2ccccc2Cl)nc2ccccc12<mask_1:3> | 2 | 11 | 3 | Cc | 3 | O=c1[nH]c(SCOc2ccccc2Cl)nc2ccccc12 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | COc |
<|startoftext|><L>O=c1[nH]c(SCc2ccccc2Cl)nc2cc<mask_1:4>c12<mask_1:4> | 2 | 28 | 4 | cc | 4 | O=c1[nH]c(SCc2ccccc2Cl)nc2cc[nH]c12 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | [nH] |
<|startoftext|><L>O=c1[nH]c(SC<mask_1:2>c2ccccc2Cl)nc2ccccc12<mask_1:2> | 0 | 12 | 2 | 2 | O=c1[nH]c(SCCOc2ccccc2Cl)nc2ccccc12 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | CO |
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<|startoftext|><L>O=c1[nH]c(SCc2ccccc2C<mask_1:4>)nc2ccccc12<mask_1:4> | 1 | 21 | 4 | l | 4 | O=c1[nH]c(SCc2ccccc2C(F)F)nc2ccccc12 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | (F)F |
<|startoftext|><L>O=c1[nH]c(SCc2ccccc2C<mask_1:3>2ccccc12<mask_1:3> | 4 | 21 | 3 | l)nc | 4 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | l)nc |
<|startoftext|><L>O=c1[nH]c(SCc2ccccc2Cl)n<mask_1:3>ccc12<mask_1:3> | 4 | 24 | 3 | c2cc | 3 | O=c1[nH]c(SCc2ccccc2Cl)nc2sccc12 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | c2s |
<|startoftext|><L>O=c1[nH]c(SCc2ccccc2Cl)nc2ccc<mask_1:1>12<mask_1:1> | 2 | 29 | 1 | cc | 2 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | cc |
<|startoftext|><L>O=c1[nH]c(SCc2ccccc<mask_1:2>)nc2ccccc12<mask_1:2> | 3 | 19 | 2 | 2Cl | 2 | O=c1[nH]c(SCc2ccccc2F)nc2ccccc12 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | 2F |
<|startoftext|><L>O=c1[nH]c(SCc<mask_1:3>cc2Cl)nc2ccccc12<mask_1:3> | 4 | 13 | 3 | 2ccc | 3 | O=c1[nH]c(SCc2sccc2Cl)nc2ccccc12 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | 2sc |
<|startoftext|><L>O=c1[nH]c(<mask_1:4>SCc2ccccc2Cl)nc2ccccc12<mask_1:4> | 0 | 10 | 4 | 4 | O=c1[nH]c(COCCSCc2ccccc2Cl)nc2ccccc12 | O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12 | COCC |
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<|startoftext|><L>Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H<mask_1:4>O)sc1-c1ccccc1<mask_1:4> | 7 | 41 | 4 | ]2C(=O) | 4 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C=O)sc1-c1ccccc1 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | ]2C= |
<|startoftext|><L>Cc1nc(NC(=O)[C@@H]<mask_1:5>2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1<mask_1:5> | 0 | 18 | 5 | 5 | Cc1nc(NC(=O)[C@@H](C)CN2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | (C)CN |
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<|startoftext|><L>Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@<mask_1:5>C@H]2C(=O)O)sc1-c1ccccc1<mask_1:5> | 8 | 30 | 5 | @H](C3)[ | 5 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H]3[C@H]2C(=O)O)sc1-c1ccccc1 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | @H]3[ |
<|startoftext|><L>Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@<mask_1:5>@H]2C(=O)O)sc1-c1ccccc1<mask_1:5> | 8 | 31 | 5 | H](C3)[C | 5 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H]3[C@H]2C(=O)O)sc1-c1ccccc1 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | H]3[C |
<|startoftext|><L>Cc1nc(NC(=<mask_1:5>@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1<mask_1:5> | 4 | 10 | 5 | O)[C | 5 | Cc1nc(NC(=O)N[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | O)N[C |
<|startoftext|><L>Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)s<mask_1:5>1ccccc1<mask_1:5> | 4 | 51 | 5 | c1-c | 5 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1CCc1ccccc1 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | c1CCc |
<|startoftext|><L>Cc1nc(NC(=O)[C@@H]2[C@H]<mask_1:3>H](C3)[C@H]2C(=O)O)sc1-c1ccccc1<mask_1:3> | 7 | 24 | 3 | 3CC[C@@ | 3 | Cc1nc(NC(=O)[C@@H]2[C@H]3[CH](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | 3[C |
<|startoftext|><L>Cc1<mask_1:6>NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1<mask_1:6> | 3 | 3 | 6 | nc( | 6 | Cc1nc(SCCNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | nc(SCC |
<|startoftext|><L>Cc1nc<mask_1:9>(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1<mask_1:9> | 3 | 5 | 9 | (NC | 9 | Cc1nc(CNC(=O)C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | (CNC(=O)C |
<|startoftext|><L>C<mask_1:6>c1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1<mask_1:6> | 0 | 1 | 6 | 6 | COC(=O)c1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | Cc1nc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc1-c1ccccc1 | OC(=O) |
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<|startoftext|><L>O=C(CN1C(=O)S/C(=C/c2cccn2<mask_1:5>2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1<mask_1:5> | 2 | 26 | 5 | -c | 5 | O=C(CN1C(=O)S/C(=C/c2cccn2CCCOc2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | CCCOc |
<|startoftext|><L>O=C(<mask_1:1>1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1<mask_1:1> | 2 | 4 | 1 | CN | 1 | O=C(N1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | N |
<|startoftext|><L>O=C(CN1C(=O)S/C(=C/c2ccc<mask_1:2>[N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1<mask_1:2> | 10 | 24 | 2 | n2-c2cccc( | 2 | O=C(CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | c( |
<|startoftext|><L>O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1<mask_1:7>(F)c1<mask_1:7> | 4 | 58 | 7 | cccc | 7 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccc(F)c(F)c1 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | ccc(F)c |
<|startoftext|><L>O=C(CN1C(=O)S<mask_1:10>2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1<mask_1:10> | 7 | 13 | 10 | /C(=C/c | 10 | O=C(CN1C(=O)S/C(=C(\O)c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | /C(=C(\O)c |
<|startoftext|><L>O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)<mask_1:7>c1<mask_1:7> | 10 | 55 | 7 | Nc1cccc(F) | 7 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccccc1 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | Nc1cccc |
<|startoftext|><L>O=C(CN1C(=O)S/C(<mask_1:1>2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1<mask_1:1> | 4 | 16 | 1 | =C/c | 1 | O=C(CN1C(=O)S/C(c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | c |
<|startoftext|><L>O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc<mask_1:3>([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1<mask_1:3> | 1 | 32 | 3 | c | 3 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(O)([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | (O) |
<|startoftext|><L>O=C(CN1C(=O)S/C(=C/c2cccn2<mask_1:5>2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1<mask_1:5> | 2 | 26 | 5 | -c | 5 | O=C(CN1C(=O)S/C(=C/c2cccn2CCCOc2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | CCCOc |
<|startoftext|><L>O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C<mask_1:1>O)Nc1cccc(F)c1<mask_1:1> | 2 | 51 | 1 | 1= | 1 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1O)Nc1cccc(F)c1 | O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 | 1 |